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The Materials Development Pyramid Tier 3: Materials for Technology and Science Improved synthesis for optimized properties Tier 1: New Materials Generally, only structure is known ~350,000 inorganic compounds in ICSD/Pearsons Tier 2: Materials of Interest Material has special property (i.e. superconductivity) ~2,000 known superconductors Tier 4: Materials for real technologies and societal benefit Material incorporated into devices and systems <10 SCs in Current applications Can the combination of electronic structure calculations in synthesis speed the advancement of Tier 1 materials towards the top of the pyramid?

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Can Theory Speed Convergence of the Synthesis of New Materials with Specific Functionalities? Wish to find a new family of superconductors with high SC onset temperatures: requires a new methodology 1. Need a guiding principle: (Unconventional) SC is found near the breakdown of magnetic order. High SC onset temperatures require proximity to an electronic delocalization (Mott) transition. 2. Need a structural motif: layered compounds, square net transition metals (Fe,Mn) 3. Need to verify that electronic structure calculations adequately reproduce basic quantities like charge gap, magnetic moment, etc in a prototype materials from the desired class. 4.Need to extrapolate electronic structure calculations to increase proximity to desired electronic phases (electronic delocalization, collapse of moments) via doping or chemical pressure. Results must be expressed in terms of (key) atomic spacings and angles. 5.Need to identify Tier 1 materials from data bases that may exemplify these new properties for synthesis.

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A first hint of how to implement `Theory Assisted Synthesis’’ LSDA results in good agreement with  (P) for measured pressures: interpolate to determine behavior for conditions that are found in other compounds at ambient pressure. Next steps: -identify new starting points for materials that could be SC at 1 bar. -in silico doping experiments: how much doping of a given type is needed to collapse gap or moment? Predictive theory will be problematic without knowing pressure dependent structures, (in general) cannot test validity of theory without spectroscopic tools. Resource intensive: limit to generic systems (like LaMnPO). LaMnPO 30 GPA LaMnPO 1 bar

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Can Theory Speed Convergence of the Synthesis of New Materials with Specific Functionalities? Wish to find a new family of superconductors with high SC onset temperatures: requires a new methodology. 1.Need a guiding principle: (Unconventional) SC is found near the breakdown of magnetic order. High SC onset temperatures require proximity to an electronic delocalization (Mott) transition. In LaMnPO, survival of magnetic moment into metallic state may disfavor SC. 2.Need a structural motif: layered compounds, square net transition metals (Fe,Mn) Many possibilities, Mn and Fe based square net compounds 3.Need to verify that electronic structure calculations adequately reproduce basic quantities like charge gap, magnetic moment, etc in a prototype materials from the desired class. Good agreement with experimental  and  (1 bar, and at critical pressures) 4.Need to extrapolate electronic structure calculations to increase proximity to desired electronic phases (electronic delocalization, collapse of moments) via doping or chemical pressure. Results must be expressed in terms of (key) atomic spacings and angles. Possible for current parameterizations, but may need to consider others in future. 5.New materials from data bases may exemplify these new properties for synthesis.    